CID 7482

4-nitrobenzyl chloride

Structural Information

Molecular Formula

C₇H₆ClNO₂

SMILES

C1=CC(=CC=C1CCl)[N+](=O)[O-]

InChI

InChI=1S/C7H6ClNO2/c8-5-6-1-3-7(4-2-6)9(10)11/h1-4H,5H2

InChIKey

KGCNHWXDPDPSBV-UHFFFAOYSA-N

Compound name

1-(chloromethyl)-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 40
References: 2992
Patents: 171.00871 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	172.015986	131.2
[M+Na]+	193.997928	139.8
[M-H]-	170.001434	135.0
[M+NH4]+	189.042533	151.7
[M+K]+	209.971868	132.9
[M+H-H2O]+	154.005970	131.5
[M+HCOO]-	216.006911	153.0
[M+CH3COO]-	230.022561	171.7
[M+Na-2H]-	191.983376	139.8
[M]+	171.00816142	131.8
[M]-	171.00925858	131.8

Literature stripe

literature stripe

Patent stripe

patents stripe